SCHEMBL6384309

SCHEMBL6384309

CCCCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)OC(C)C

nearest known ligand 0.65

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 2/20 0.65
ALDH1A1 P00352 4/20 0.46
POLB P06746 2/20 0.38
KMT2A Q03164 2/20 0.38
LMNA P02545 2/20 0.38
MEN1 O00255 1/20 0.38
MGLL Q99685 2/20 0.35
FAAH O00519 1/20 0.35
HTT P42858 3/20 0.35
MITF O75030 1/20 0.34
MAPT P10636 1/20 0.34
CCR6 P51684 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
NPSR1 Q6W5P4 1/20 0.34
ESR1 P03372 1/20 0.34
ALOX5 P09917 1/20 0.34
GPR35 Q9HC97 1/20 0.33

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL11648983 0.85 ALDH1A1 (0.49) TDP1ALDH1A1POLBKMT2ALMNA
SCHEMBL29370576 0.84 TDP1 (0.65) TDP1ALDH1A1POLBKMT2ALMNA
SCHEMBL11119806 0.84 ALDH1A1 (0.50) TDP1ALDH1A1POLBKMT2ALMNA
SCHEMBL11656699 0.80 TDP1 (0.45) TDP1ALDH1A1POLBKMT2ALMNA
SCHEMBL162187 0.79 TDP1 (0.83) TDP1ALDH1A1POLBKMT2ALMNA
SCHEMBL3672499 0.79 ALDH1A1 (0.46) TDP1ALDH1A1POLBKMT2ALMNA
SCHEMBL14906 0.79 TDP1 (1.00) TDP1ALDH1A1POLBKMT2ALMNA
SCHEMBL29413979 0.79 TDP1 (1.00) TDP1ALDH1A1POLBKMT2ALMNA
SCHEMBL5933992 0.78 TDP1 (0.47) TDP1ALDH1A1POLBKMT2ALMNA
SCHEMBL29359044 0.78 TDP1 (0.47) TDP1ALDH1A1POLBKMT2ALMNA

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-105802442-A Durable interior wall coating 青岛锦涟鑫商贸有限公司 2016-07-27 CN disclosed
EP-2654424-A1 PESTICIDAL ACTIVE MIXTURES COMPRISING PYRAZOLE COMPOUNDS BASF SE (DE) 2013-10-30 EP disclosed
WO-2012084670-A1 PESTICIDAL ACTIVE MIXTURES COMPRISING PYRAZOLE COMPOUNDS BASF SE (DE) 2012-06-28 WO disclosed
EP-1511380-A1 MIXTURES OF FUSED PYRIMIDINONES AND DINITROPHENOLIC COMPOUNDS USEFUL FOR CONTROLLING POWDERY MILDEWS E.I. DU PONT DE NEMOURS AND COMPANY (US) 2005-03-09 EP disclosed
WO-2003103393-A1 MIXTURES OF FUSED PYRIMIDINONES AND DINITROPHENOLIC COMPOUNDS USEFUL FOR CONTROLLING POWDERY MILDEWS E.I. DU PONT DE NEMOURS AND COMPANY (US) 2003-12-18 WO disclosed
EP-0214793-A1 (2-Cyano-2-arylethyl)pyridines, their preparation and use as fungicides ROHM AND HAAS COMPANY (US) 1987-03-18 EP disclosed